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{
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{
"id": "mp-631521",
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"structure_string": "Ba1 Hf1 Mo1\n1.0\n0.000000 3.449214 3.449214\n3.449214 0.000000 3.449214\n3.449214 3.449214 0.000000\nBa Hf Mo\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Hf\n0.500000 0.500000 0.500000 Mo\n",
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{
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"structure_string": "Mn12 O5 F19\n1.0\n4.873513 0.000000 0.000000\n0.064618 5.862844 0.000000\n0.137128 0.204380 15.902877\nMn O F\n12 5 19\ndirect\n0.016390 0.824871 0.578633 Mn\n0.994394 0.144440 0.753231 Mn\n0.961082 0.830199 0.917185 Mn\n0.042155 0.820798 0.251975 Mn\n0.001277 0.141551 0.411638 Mn\n0.002689 0.161068 0.084577 Mn\n0.469729 0.664083 0.418345 Mn\n0.502756 0.667887 0.082466 Mn\n0.522928 0.682177 0.754266 Mn\n0.505142 0.355916 0.919000 Mn\n0.488900 0.351267 0.581439 Mn\n0.496413 0.356928 0.247244 Mn\n0.217360 0.869364 0.360553 O\n0.282269 0.613781 0.522608 O\n0.299960 0.619843 0.192267 O\n0.704189 0.626223 0.973671 O\n0.784857 0.893063 0.811059 O\n0.238914 0.892430 0.691301 F\n0.207460 0.873781 0.022827 F\n0.226430 0.110315 0.869334 F\n0.226823 0.114818 0.526511 F\n0.248167 0.111765 0.191440 F\n0.260066 0.610526 0.858254 F\n0.266232 0.383467 0.698388 F\n0.264591 0.376328 0.355788 F\n0.270680 0.393255 0.030539 F\n0.734711 0.389219 0.805319 F\n0.739136 0.605055 0.640126 F\n0.724708 0.391689 0.464629 F\n0.734722 0.394578 0.139602 F\n0.716364 0.623872 0.314519 F\n0.758559 0.892671 0.474141 F\n0.768224 0.107649 0.636377 F\n0.753735 0.116316 0.979231 F\n0.793810 0.871832 0.145263 F\n0.774178 0.116974 0.296252 F\n",
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],
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"density": 4.020719062751805,
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"formula_full": "Mn12 O5 F19",
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"energy": -266.68033547,
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"updated_at": "2021-11-28T01:35:03.984000Z",
"spacegroup": 1
},
{
"id": "mp-771876",
"created_at": "2022-09-04T14:40:36.941819Z",
"structure_string": "Li40 Ni8 O32\n1.0\n9.071087 0.000000 0.000000\n0.000000 9.152846 0.000000\n0.000000 0.000000 9.184439\nLi Ni O\n40 8 32\ndirect\n0.856513 0.388056 0.109253 Li\n0.356513 0.111944 0.109253 Li\n0.159558 0.890053 0.117951 Li\n0.659558 0.609947 0.117951 Li\n0.626154 0.148231 0.118945 Li\n0.126154 0.351769 0.118945 Li\n0.896336 0.123472 0.147301 Li\n0.396336 0.376528 0.147301 Li\n0.605328 0.881095 0.156041 Li\n0.105328 0.618905 0.156041 Li\n0.105328 0.118905 0.343959 Li\n0.605328 0.381095 0.343959 Li\n0.896336 0.623472 0.352699 Li\n0.396336 0.876528 0.352699 Li\n0.626154 0.648231 0.381055 Li\n0.126154 0.851769 0.381055 Li\n0.659558 0.109947 0.382049 Li\n0.159558 0.390053 0.382049 Li\n0.856513 0.888056 0.390747 Li\n0.356513 0.611944 0.390747 Li\n0.643487 0.388056 0.609253 Li\n0.143487 0.111944 0.609253 Li\n0.340442 0.890053 0.617951 Li\n0.840442 0.609947 0.617951 Li\n0.373846 0.351769 0.618945 Li\n0.873846 0.148231 0.618945 Li\n0.103664 0.376528 0.647301 Li\n0.603664 0.123472 0.647301 Li\n0.894672 0.881095 0.656041 Li\n0.394672 0.618905 0.656041 Li\n0.894672 0.381095 0.843959 Li\n0.394672 0.118905 0.843959 Li\n0.603664 0.623472 0.852699 Li\n0.103664 0.876528 0.852699 Li\n0.373846 0.851769 0.881055 Li\n0.873846 0.648231 0.881055 Li\n0.340442 0.390053 0.882049 Li\n0.840442 0.109947 0.882049 Li\n0.643487 0.888056 0.890747 Li\n0.143487 0.611944 0.890747 Li\n0.881892 0.853414 0.117268 Ni\n0.381892 0.646586 0.117268 Ni\n0.881892 0.353414 0.382732 Ni\n0.381892 0.146586 0.382732 Ni\n0.618108 0.853414 0.617268 Ni\n0.118108 0.646586 0.617268 Ni\n0.618108 0.353414 0.882732 Ni\n0.118108 0.146586 0.882732 Ni\n0.514450 0.748378 0.006186 O\n0.014450 0.751622 0.006186 O\n0.755549 0.992151 0.035320 O\n0.255549 0.507849 0.035320 O\n0.999307 0.965821 0.245375 O\n0.499307 0.534179 0.245375 O\n0.761035 0.752116 0.245923 O\n0.261035 0.747884 0.245923 O\n0.761035 0.252116 0.254077 O\n0.261035 0.247884 0.254077 O\n0.999307 0.465821 0.254625 O\n0.499307 0.034179 0.254625 O\n0.755549 0.492151 0.464680 O\n0.255549 0.007849 0.464680 O\n0.514450 0.248378 0.493814 O\n0.014450 0.251622 0.493814 O\n0.985550 0.748378 0.506186 O\n0.485550 0.751622 0.506186 O\n0.744451 0.992151 0.535320 O\n0.244451 0.507849 0.535320 O\n0.500693 0.965821 0.745375 O\n0.000693 0.534179 0.745375 O\n0.738965 0.752116 0.745923 O\n0.238965 0.747884 0.745923 O\n0.738965 0.252116 0.754077 O\n0.238965 0.247884 0.754077 O\n0.500693 0.465821 0.754625 O\n0.000693 0.034179 0.754625 O\n0.244451 0.007849 0.964680 O\n0.744451 0.492151 0.964680 O\n0.985550 0.248378 0.993814 O\n0.485550 0.251622 0.993814 O\n",
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"elements": [
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"chemical_system": "Li-Ni-O",
"density": 2.741982344544634,
"density_atomic": 0.10491120260990755,
"volume": 762.5496420764983,
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"formula_full": "Li40 Ni8 O32",
"formula_reduced": "Li5NiO4",
"formula_anonymous": "AB4C5",
"energy": -428.82420156,
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"updated_at": "2021-11-28T01:35:05.096000Z",
"spacegroup": 61
},
{
"id": "mp-1516329",
"created_at": "2022-09-04T14:40:36.945476Z",
"structure_string": "Na1 Ca1 Zr1 Sb1 O6\n1.0\n0.000000 -4.061861 -4.061861\n4.061861 0.000000 -4.061861\n4.061861 -4.061861 0.000000\nNa Ca Zr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sb\n0.756136 0.243864 0.243864 O\n0.243864 0.756136 0.756136 O\n0.756136 0.243864 0.756136 O\n0.243864 0.756136 0.243864 O\n0.756136 0.756136 0.243864 O\n0.243864 0.243864 0.756136 O\n",
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"elements": [
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],
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"density": 4.609386243665258,
"density_atomic": 0.07460962068398688,
"volume": 134.03097225699008,
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"formula_full": "Na1 Ca1 Zr1 Sb1 O6",
"formula_reduced": "NaCaZrSbO6",
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{
"id": "mp-774686",
"created_at": "2022-09-04T14:40:36.946318Z",
"structure_string": "Na6 Ni4 P4 C4 O28\n1.0\n6.550484 0.000000 0.000000\n-0.142827 8.922499 0.000000\n-0.018269 -0.268440 10.359873\nNa Ni P C O\n6 4 4 4 28\ndirect\n0.968937 0.745113 0.873537 Na\n0.990258 0.747463 0.369839 Na\n0.514795 0.748434 0.373341 Na\n0.031063 0.254887 0.126463 Na\n0.485205 0.251566 0.626659 Na\n0.009742 0.252537 0.630161 Na\n0.255471 0.653117 0.137778 Ni\n0.254161 0.656373 0.643502 Ni\n0.744529 0.346883 0.862222 Ni\n0.745839 0.343627 0.356498 Ni\n0.751359 0.572645 0.111317 P\n0.749719 0.577102 0.606649 P\n0.248641 0.427355 0.888683 P\n0.250281 0.422898 0.393351 P\n0.253938 0.924872 0.106213 C\n0.247554 0.927287 0.607214 C\n0.746062 0.075128 0.893787 C\n0.752446 0.072713 0.392786 C\n0.750249 0.937063 0.911555 O\n0.756585 0.934396 0.412163 O\n0.258922 0.866723 0.220418 O\n0.248739 0.869593 0.720189 O\n0.252120 0.825988 0.012021 O\n0.251485 0.825821 0.513200 O\n0.938323 0.676523 0.146214 O\n0.565756 0.668299 0.151112 O\n0.937561 0.677737 0.643060 O\n0.562958 0.676196 0.634485 O\n0.240758 0.577017 0.817008 O\n0.251985 0.571761 0.319798 O\n0.757277 0.534711 0.964277 O\n0.754840 0.538409 0.457364 O\n0.242723 0.465289 0.035723 O\n0.245160 0.461591 0.542636 O\n0.759242 0.422983 0.182992 O\n0.748015 0.428239 0.680202 O\n0.434244 0.331701 0.848888 O\n0.061677 0.323477 0.853786 O\n0.437042 0.323804 0.365515 O\n0.062439 0.322263 0.356940 O\n0.747880 0.174012 0.987979 O\n0.748515 0.174179 0.486800 O\n0.741078 0.133277 0.779582 O\n0.751261 0.130407 0.279811 O\n0.249751 0.062937 0.088445 O\n0.243415 0.065604 0.587837 O\n",
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{
"id": "mp-1175198",
"created_at": "2022-09-04T14:40:36.979564Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n-5.896692 0.000000 0.000000\n-0.166198 -5.949863 0.000000\n1.595163 1.457055 6.175289\nLi Mn Co O\n7 4 1 12\ndirect\n0.168470 0.155670 0.649342 Li\n0.832711 0.335611 0.336756 Li\n0.499133 0.513220 0.013401 Li\n0.169949 0.674952 0.658531 Li\n0.828941 0.826925 0.336392 Li\n0.500717 0.990229 0.004216 Li\n0.336233 0.833590 0.335928 Li\n0.002375 0.996234 0.998237 Mn\n0.337256 0.337328 0.332666 Mn\n0.661283 0.162798 0.663915 Mn\n0.001956 0.505038 0.003188 Mn\n0.656451 0.668970 0.662738 Co\n0.909097 0.937622 0.675836 O\n0.578024 0.101829 0.351660 O\n0.250997 0.278568 0.018924 O\n0.901442 0.405653 0.689057 O\n0.567504 0.563435 0.340690 O\n0.215122 0.737713 0.988294 O\n0.416676 0.390643 0.646102 O\n0.092764 0.566488 0.318231 O\n0.760906 0.727934 0.005377 O\n0.442294 0.938811 0.677888 O\n0.097581 0.098516 0.309077 O\n0.772116 0.252219 0.983553 O\n",
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"formula_full": "Li7 Mn4 Co1 O12",
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{
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{
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"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n5.784917 0.000000 0.000000\n0.000000 8.450360 0.000000\n0.000000 0.000000 12.621836\nTi Cr Ag S\n4 4 4 16\ndirect\n0.735344 0.500000 0.730957 Ti\n0.264656 0.000000 0.230957 Ti\n0.609669 0.500000 0.953621 Ti\n0.390331 0.000000 0.453621 Ti\n0.753457 0.000000 0.261509 Cr\n0.246543 0.500000 0.761509 Cr\n0.907207 0.000000 0.062426 Cr\n0.092793 0.500000 0.562426 Cr\n0.951456 0.000000 0.613890 Ag\n0.588010 0.500000 0.318025 Ag\n0.048544 0.500000 0.113890 Ag\n0.411990 0.000000 0.818025 Ag\n0.990134 0.195354 0.176046 S\n0.495270 0.305964 0.836667 S\n0.009866 0.304646 0.676046 S\n0.504730 0.194036 0.336667 S\n0.504730 0.805964 0.336667 S\n0.009866 0.695354 0.676046 S\n0.495270 0.694036 0.836667 S\n0.990134 0.804646 0.176046 S\n0.504405 0.000000 0.622436 S\n0.984472 0.500000 0.405186 S\n0.495595 0.500000 0.122436 S\n0.015528 0.000000 0.905186 S\n0.988458 0.500000 0.909121 S\n0.534231 0.000000 0.097403 S\n0.011542 0.000000 0.409121 S\n0.465769 0.500000 0.597403 S\n",
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{
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"structure_string": "Ho2 Fe2 Co2\n1.0\n-2.526781 2.619829 3.564097\n2.526781 -2.619829 3.564097\n2.526781 2.619829 -3.564097\nHo Fe Co\n2 2 2\ndirect\n0.125267 0.875267 0.250000 Ho\n0.874733 0.124733 0.750000 Ho\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n",
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